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working on some bugs for pert 2rdm
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@ -177,9 +177,13 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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sum_e_pert = 0d0
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!!!!!!!!!!!!!!!!!! LOOP OVER STATES
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double precision :: i_H_psi_array(N_states)
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call i_H_psi(det,psi_det,psi_coef,N_int,N_det,psi_det_size,N_states,i_H_psi_array)
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do istate=1,N_states
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delta_E = E0(istate) - Hii + E_shift
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alpha_h_psi = mat(istate, p1, p2)
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integer :: k
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! alpha_h_psi = mat(istate, p1, p2)
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alpha_h_psi = i_H_psi_array(istate)
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val = alpha_h_psi + alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val * val)
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if (delta_E < 0.d0) then
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@ -194,6 +198,7 @@ subroutine fill_buffer_double_rdm(i_generator, sp, h1, h2, bannedOrb, banned, fo
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end do
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call give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connection_reverse,n_det_connection,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
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! call give_2rdm_pert_contrib(det,coef,psi_det_sorted,psi_coef_sorted_reverse,N_det,nkeys,keys,values,nkeys_1e,keys_1e,values_1e,sze_buff)
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end do
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end do
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@ -747,6 +747,7 @@ subroutine fill_buffer_double(i_generator, sp, h1, h2, bannedOrb, banned, fock_d
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do istate=1,N_states
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delta_E = E0(istate) - Hii + E_shift
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alpha_h_psi = mat(istate, p1, p2)
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val = alpha_h_psi + alpha_h_psi
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tmp = dsqrt(delta_E * delta_E + val * val)
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if (delta_E < 0.d0) then
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@ -22,6 +22,7 @@ subroutine give_2rdm_pert_contrib(det,coef,psi_det_connection,psi_coef_connectio
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print*,'PB !! there is a perturbative determinant already in the WF !!'
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call debug_det(det,N_int)
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call debug_det(psi_det_connection(1,1,i),N_int)
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stop
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endif
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call get_excitation(det,psi_det_connection(1,1,i),exc,degree,phase,N_int)
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